ISSN

0974-4150 (Online)
0974-4169 (Print)


Author(s): Yamina Benkrima, Abdelkader Souigat, Mohammed Elbar Soudani, Mohammed Seyf Eddine Bougoffa, Zineb Korichi

Email(s): benkrimayamina1@gmail.com

DOI: 10.52711/0974-4150.2022.00045   

Address: Yamina Benkrima1*, Abdelkader Souigat1, Mohammed Elbar Soudani2, Mohammed Seyf Eddine Bougoffa3, Zineb Korichi1
1Ecole Normale Supérieure de Ouargla, 30000 Ouargla, Algeria.
2Laboratoire de Dévelopement des Energies Nouvelles et Renouvelables Dans les Zones Arides et Sahariennes, Faculté des Mathématiques et des Sciences de la Matière, Université Kasdi Merbah Ouargla, Ouargla 30000.
3Laboratory of Materials Technology, Department of Materials Science, University of Science and Technology Houari Boumediene, Bp 32 El Alia, Bab Ezzouar, 16111, Algeria.
*Corresponding Author

Published In:   Volume - 15,      Issue - 4,     Year - 2022


ABSTRACT:
In this paper, we present a systematic computational study based on the density function theory (DFT), Which aims to shed light on the potential effects of doped gold Au clusters with a platinum Pt atom,and finding the new structural and electronic properties that will be enjoyed by gold doped with platinum PtAun (n = 1-9) clusters, So that the most stable clusters are selected from the rest of the isomers for each cluster size. We doped Aun clusters with Pt atom, we obtained very interesting results, Stable and most stable structures reveal three-dimensional structures starting from (n=6), Also, the results of the fragmentation energy and the second difference in binding energy of these clusters in relation to their size have been studied in depth. The electronic properties, such as the Homo-Lumo gap energy, Vertical ionization potential (VIP) and adiabatic ionization potential (AIP) as a function of cluster size are also studied and discussed. All properties calculated by the generalized gradient approximation (GGA) were compared with the results of the local density approximation (LDA). Whereas, the results showed that the Aun clusters doped with Pt atom changed significantly.


Cite this article:
Yamina Benkrima, Abdelkader Souigat, Mohammed Elbar Soudani, Mohammed Seyf Eddine Bougoffa, Zineb Korichi. First Principle Calculation: Effect of Doped Gold Clusters with Platinum Atom on Chemical Catalysis. Asian Journal of Research in Chemistry. 2022; 15(4):251-5. doi: 10.52711/0974-4150.2022.00045

Cite(Electronic):
Yamina Benkrima, Abdelkader Souigat, Mohammed Elbar Soudani, Mohammed Seyf Eddine Bougoffa, Zineb Korichi. First Principle Calculation: Effect of Doped Gold Clusters with Platinum Atom on Chemical Catalysis. Asian Journal of Research in Chemistry. 2022; 15(4):251-5. doi: 10.52711/0974-4150.2022.00045   Available on: https://ajrconline.org/AbstractView.aspx?PID=2022-15-4-2


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